2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid

C14H22N2O3S — CID 106005579

IUPAC2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
SMILESCCc1ccc(CNC(=O)N(CC(=O)O)C(C)(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-5-10-6-7-11(20-10)8-15-13(19)16(9-12(17)18)14(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyPLRVWQLYIKNNQQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.71
Rot. Bonds5

About 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid

2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid (PubChem CID 106005579) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
PubChem CID106005579
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
SMILESCCc1ccc(CNC(=O)N(CC(=O)O)C(C)(C)C)s1
InChIInChI=1S/C14H22N2O3S/c1-5-10-6-7-11(20-10)8-15-13(19)16(9-12(17)18)14(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyPLRVWQLYIKNNQQ-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 103996026
2-[(2-amino-2-oxoethyl)-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005640
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
CID 106005415
2-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 103630100
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106005581
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
CID 106005533
2-[(2-bromophenyl)methylcarbamoyl-tert-butylamino]acetic acid
CID 79257084
N-[(5-ethylthiophen-2-yl)methyl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336370
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106005647
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
2-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106003719
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2,2-dimethylpropanamide;hydrochloride
CID 119727869

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid (CID 106005579) is 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid is CCc1ccc(CNC(=O)N(CC(=O)O)C(C)(C)C)s1.
What is the InChIKey of 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid?
The InChIKey is PLRVWQLYIKNNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-10-6-7-11(20-10)8-15-13(19)16(9-12(17)18)14(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid?
2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 106005579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).